TY - JOUR
T1 - Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials
T2 - Azulene. A test of ab initio methods
AU - Verdal, Nina
AU - Rivera, Sharon A.
AU - Hudson, Bruce S.
N1 - Funding Information:
The authors thank the Rutherford Appleton Laboratory for neutron beam access at the ISIS Facility where the TOSCA spectrometer was used. We thank D.G. Allis for assistance with the periodic calculations. This work was supported by US National Science Foundation Grant CHE 0240104.
PY - 2007/3/22
Y1 - 2007/3/22
N2 - The inelastic neutron scattering spectrum of crystalline azulene has been measured and compared with the results of isolated molecule ab initio and periodic DFT calculations. The comparison infers that the molecular geometry in the solid state retains the C2v symmetry, and likely the geometry, of the isolated molecule. The disordered nature of crystalline azulene which prevents determination of molecular structure is investigated by consideration of two limiting packing arrangements.
AB - The inelastic neutron scattering spectrum of crystalline azulene has been measured and compared with the results of isolated molecule ab initio and periodic DFT calculations. The comparison infers that the molecular geometry in the solid state retains the C2v symmetry, and likely the geometry, of the isolated molecule. The disordered nature of crystalline azulene which prevents determination of molecular structure is investigated by consideration of two limiting packing arrangements.
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U2 - 10.1016/j.cplett.2007.01.088
DO - 10.1016/j.cplett.2007.01.088
M3 - Article
AN - SCOPUS:33847411380
SN - 0009-2614
VL - 437
SP - 38
EP - 44
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -